EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q4XRH3BF0S
EPA CompTox	DTXSID0059299

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q4XRH3BF0S

EPA CompTox

DTXSID0059299


InChI Key	HBGSZDIMJGOUPM-TTWKNDKESA-M
Smiles	CCCCCCCC/C=C/CCCCCCCC(=O)O[Hg]c1ccccc1
InChI	InChI=1S/C18H34O2.C6H5.Hg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-6-5-3-1;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H;/q;;+1/p-1/b10-9+;;

InChI Key

HBGSZDIMJGOUPM-TTWKNDKESA-M

Smiles

CCCCCCCC/C=C/CCCCCCCC(=O)O[Hg]c1ccccc1

InChI

InChI=1S/C18H34O2.C6H5.Hg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-6-5-3-1;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H;/q;;+1/p-1/b10-9+;;

Property Name	Value
Molecular Formula	C24H38Hg1O2
Molecular Weight	560.26
AlogP	6.26
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	40.13
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H38Hg1O2

Molecular Weight

560.26

AlogP

6.26

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

40.13

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	104-60-9
NORMAN SUSDAT
FDA SRS	Q4XRH3BF0S

Resources

Reference

CAS NUMBER

104-60-9

NORMAN SUSDAT

FDA SRS

Q4XRH3BF0S

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(OLEATO)PHENYLMERCURY

Structure

Physicochemical Descriptors

Cross References